HIT ID: HIT212875826
Cas No: 150956-92-6
分子式: C49H68N14O12S
分子量: 1077.23
常用名: Dnp-P-Cha-G-Cys(Me)-HA-K(Nma)-NH2
常用名: Dnp-P-Cha-G-Cys(Me)-HA-K(Nma)-NH2
氢键受体数 (HBA): 15
氢键供体数 (HBD): 10
LogP: 1.2534039
IUPAC: (2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-{2-[(2S)-3-cyclohexyl-2-{[(2S)-1-(2,4-dinitrophenyl)pyrrolidin-2-yl]formamido}propanamido]acetamido}-3-(methylsulfanyl)propanamido]-3-(1H-imidazol-4-yl)propanamido]propanamido]-6-{[2-(methylamino)phenyl]formamido}hexanamide
IUPAC: (2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-{2-[(2S)-3-cyclohexyl-2-{[(2S)-1-(2,4-dinitrophenyl)pyrrolidin-2-yl]formamido}propanamido]acetamido}-3-(methylsulfanyl)propanamido]-3-(1H-imidazol-4-yl)propanamido]propanamido]-6-{[2-(methylamino)phenyl]formamido}hexanamide
SMILES: CNc1ccccc1C(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CSC)NC(=O)CNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1CCCN1c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(N)=O
SMILES: CNc1ccccc1C(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CSC)NC(=O)CNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1CCCN1c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(N)=O
InChI key: FLNOECDMJTUEJM-HAHFRGJSSA-N
